LAMMPS (17 Apr 2024 - Development - patch_5May2020-18508-g3c0eaf6870-modified)
# ------ 2D Ice Cube Pour ------ #

dimension          2
units              lj
atom_style         hybrid rheo/thermal bond
boundary           m m p
comm_modify        vel yes
newton             off
special_bonds      lj 0.0 1.0 1.0 coul 1.0 1.0 1.0

region             box block -25 25 0 100 -0.01 0.01 units box
create_box         1 box bond/types 1 extra/bond/per/atom 15 extra/special/per/atom 50
Created orthogonal box = (-25 0 -0.01) to (25 100 0.01)
  2 by 2 by 1 MPI processor grid

region             fluid block $(xlo+1) $(xhi-1) $(ylo+1) $(ylo+30) EDGE EDGE units box
region             fluid block -24 $(xhi-1) $(ylo+1) $(ylo+30) EDGE EDGE units box
region             fluid block -24 24 $(ylo+1) $(ylo+30) EDGE EDGE units box
region             fluid block -24 24 1 $(ylo+30) EDGE EDGE units box
region             fluid block -24 24 1 30 EDGE EDGE units box
lattice            sq 1.0
Lattice spacing in x,y,z = 1 1 1
create_atoms       1 region fluid
Created 1470 atoms
  using lattice units in orthogonal box = (-25 0 -0.01) to (25 100 0.01)
  create_atoms CPU = 0.001 seconds

set                group all sph/e 8.0
Setting atom values ...
  1470 settings made for sph/e

# ------ Model parameters ------#

variable           cut equal 3.0
variable           n equal 1.0
variable           rho0 equal 1.0
variable           cs equal 1.0
variable           mp equal ${rho0}/${n}
variable           mp equal 1/${n}
variable           mp equal 1/1
variable           zeta equal 0.05
variable           kappa equal 0.01*${rho0}/${mp}
variable           kappa equal 0.01*1/${mp}
variable           kappa equal 0.01*1/1
variable           dt_max equal 0.1*${cut}/${cs}/3
variable           dt_max equal 0.1*3/${cs}/3
variable           dt_max equal 0.1*3/1/3
variable           eta equal 0.05
variable           Cv equal 1.0
variable           L equal 1.0
variable           Tf equal 1.0

mass               * ${mp}
mass               * 1
timestep           0.1

pair_style         hybrid/overlay rheo ${cut} artificial/visc ${zeta} rheo/solid
pair_style         hybrid/overlay rheo 3 artificial/visc ${zeta} rheo/solid
pair_style         hybrid/overlay rheo 3 artificial/visc 0.05 rheo/solid
pair_coeff         * * rheo
pair_coeff         * * rheo/solid 1.0 1.0 1.0

bond_style         bpm/spring
bond_coeff         1 1.0 1.0 1.0

# ------ Pour particles ------#

molecule        my_mol "square.mol"
Read molecule template my_mol:
#Made with create_mol.py
  1 molecules
  0 fragments
  100 atoms with max type 1
  342 bonds with max type 1
  0 angles with max type 0
  0 dihedrals with max type 0
  0 impropers with max type 0

# Wall region extends far enough in z to avoid contact
region          wall block EDGE EDGE EDGE EDGE -5 5 side in open 4 units box
region          drop block -16 16 70 90 EDGE EDGE side in units box

fix             1 all rheo ${cut} quintic 0                            thermal                            shift                            surface/detection coordination 22 8
fix             1 all rheo 3 quintic 0                            thermal                            shift                            surface/detection coordination 22 8
fix             2 all rheo/viscosity * constant ${eta}
fix             2 all rheo/viscosity * constant 0.05
fix             3 all rheo/pressure * linear
fix             4 all rheo/thermal conductivity * constant ${kappa}                                    specific/heat * constant ${Cv}                                    Tfreeze * constant ${Tf}                                    latent/heat * constant ${L}                                    react 1.5 1
fix             4 all rheo/thermal conductivity * constant 0.01                                    specific/heat * constant ${Cv}                                    Tfreeze * constant ${Tf}                                    latent/heat * constant ${L}                                    react 1.5 1
fix             4 all rheo/thermal conductivity * constant 0.01                                    specific/heat * constant 1                                    Tfreeze * constant ${Tf}                                    latent/heat * constant ${L}                                    react 1.5 1
fix             4 all rheo/thermal conductivity * constant 0.01                                    specific/heat * constant 1                                    Tfreeze * constant 1                                    latent/heat * constant ${L}                                    react 1.5 1
fix             4 all rheo/thermal conductivity * constant 0.01                                    specific/heat * constant 1                                    Tfreeze * constant 1                                    latent/heat * constant 1                                    react 1.5 1
fix             5 all wall/region wall harmonic 1.0 1.0 1.0
fix             6 all gravity 5e-4 vector 0 -1 0
fix             7 all deposit 8 0 1000 37241459 mol my_mol region drop near 2.0 vy -0.02 -0.02
WARNING: Molecule attributes do not match system attributes (../molecule.cpp:1881)
fix             8 all enforce2d

compute         rho all rheo/property/atom rho
compute         phase all rheo/property/atom phase
compute         temp all rheo/property/atom temperature
compute         eng all rheo/property/atom energy
compute         nbond all nbond/atom

# ------ Output & Run ------ #

thermo          200
thermo_style    custom step time ke press atoms

dump            1 all custom 200 atomDump id type x y vx vy fx fy c_phase c_temp c_eng c_nbond c_rho

run             30000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- BPM bond style: doi:10.1039/D3SM01373A

@Article{Clemmer2024,
 author =  {Clemmer, Joel T. and Monti, Joseph M. and Lechman, Jeremy B.},
 title =   {A soft departure from jamming: the compaction of deformable
            granular matter under high pressures},
 journal = {Soft Matter},
 year =    2024,
 volume =  20,
 number =  8,
 pages =   {1702--1718}
}

- @article{PalermoInPrep,
 journal = {in prep},
 title = {RHEO: A Hybrid Mesh-Free Model Framework for Dynamic Multi-Phase Flows},
 year = {2024},
 author = {Eric T. Palermo and Ki T. Wolf and Joel T. Clemmer and Thomas C. O'Connor},
}

- @article{ApplMathModel.130.310,
 title = {A hybrid smoothed-particle hydrodynamics model of oxide skins on molten aluminum},
 journal = {Applied Mathematical Modelling},
 volume = {130},
 pages = {310-326},
 year = {2024},
 issn = {0307-904X},
 doi = {https://doi.org/10.1016/j.apm.2024.02.027},
 author = {Joel T. Clemmer and Flint Pierce and Thomas C. O'Connor and Thomas D. Nevins and Elizabeth M.C. Jones and Jeremy B. Lechman and John Tencer},
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.3
  ghost atom cutoff = 3.3
  binsize = 1.65, bins = 31 61 1
  7 neighbor lists, perpetual/occasional/extra = 6 1 0
  (1) pair rheo, perpetual, half/full from (3)
      attributes: half, newton off
      pair build: halffull/newtoff
      stencil: none
      bin: none
  (2) pair rheo/solid, perpetual, trim from (4)
      attributes: half, newton off, cut 1.3
      pair build: trim
      stencil: none
      bin: none
  (3) compute RHEO/KERNEL, perpetual
      attributes: full, newton off
      pair build: full/bin
      stencil: full/bin/2d
      bin: standard
  (4) compute RHEO/GRAD, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
  (5) compute RHEO/VSHIFT, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
  (6) compute RHEO/SURFACE, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
  (7) fix rheo/thermal, occasional, trim from (4)
      attributes: half, newton off, cut 3
      pair build: trim
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.61 | 15.69 Mbytes
   Step          Time          KinEng         Press         Atoms   
         0   0              0              0                   1470 
       200   20             5.6002982e-05  3.4434234e-05       1570 
       400   40             8.2173099e-05  8.6171768e-05       1570 
       600   60             8.019018e-05   0.00010750355       1570 
       800   80             0.00013866953  0.00010265608       1570 
      1000   100            0.00018965028  8.1985605e-05       1570 
      1200   120            0.00022033242  7.4736443e-05       1670 
      1400   140            0.00030767062  0.00011264333       1670 
      1600   160            0.00040770127  0.00018779992       1670 
      1800   180            0.00047476332  0.00023153009       1670 
      2000   200            0.00059116774  0.00027200445       1670 
      2200   220            0.0007151733   0.0002919963        1770 
      2400   240            0.00083392135  0.00029757889       1770 
      2600   260            0.00099653466  0.00036547269       1770 
      2800   280            0.0011964069   0.00045983458       1770 
      3000   300            0.0013716953   0.00055013647       1770 
      3200   320            0.0015174096   0.00064203572       1870 
      3400   340            0.0016539743   0.00086671622       1870 
      3600   360            0.0015887858   0.00066353749       1870 
      3800   380            0.0016451684   0.00070551483       1870 
      4000   400            0.0017330971   0.00080722283       1870 
      4200   420            0.001812193    0.00073573903       1970 
      4400   440            0.001755871    0.0010621909        1970 
      4600   460            0.0016190772   0.00072913706       1970 
      4800   480            0.0015741931   0.00073524088       1970 
      5000   500            0.0016488815   0.00088684275       1970 
      5200   520            0.0017213288   0.00077042378       2070 
      5400   540            0.0018509598   0.0010219434        2070 
      5600   560            0.0020251064   0.00083182483       2070 
      5800   580            0.0022473255   0.00095076144       2070 
      6000   600            0.0024843519   0.0011247014        2070 
      6200   620            0.0022282321   0.0018105932        2170 
      6400   640            0.0020289063   0.0014158497        2170 
      6600   660            0.002145241    0.0011359383        2170 
      6800   680            0.0024313937   0.0016475504        2170 
      7000   700            0.0021000599   0.0020983745        2170 
      7200   720            0.0019137235   0.0010439152        2270 
      7400   740            0.0018801367   0.00095436448       2270 
      7600   760            0.0017979449   0.0011184039        2270 
      7800   780            0.0018005205   0.0009243205        2270 
      8000   800            0.0017827073   0.0013671228        2270 
      8200   820            0.0018387108   0.0015426012        2270 
      8400   840            0.0016000788   0.0016751514        2270 
      8600   860            0.0013954964   0.0016884335        2270 
      8800   880            0.0013283728   0.0012399398        2270 
      9000   900            0.001389385    0.0012968496        2270 
      9200   920            0.0012295438   0.0012995821        2270 
      9400   940            0.0010522655   0.00082245528       2270 
      9600   960            0.00097085496  0.00053833131       2270 
      9800   980            0.0009398987   0.00063467387       2270 
     10000   1000           0.00092710392  0.00059494446       2270 
     10200   1020           0.00095545471  0.00074560644       2270 
     10400   1040           0.0009645841   0.00085429807       2270 
     10600   1060           0.00064037148  0.0017222246        2270 
     10800   1080           0.00046790978  0.00088204234       2270 
     11000   1100           0.00030106229  0.00074950209       2270 
     11200   1120           0.00027746016  0.00052831745       2270 
     11400   1140           0.0002533348   0.0006272715        2270 
     11600   1160           0.00021825085  0.00029691552       2270 
     11800   1180           0.0001451308   0.00015037478       2270 
     12000   1200           0.0001314823   0.00017227174       2270 
     12200   1220           0.00013693632  0.00017791384       2270 
     12400   1240           0.00014987347  0.0002286677        2270 
     12600   1260           0.00015092598  0.0003698436        2270 
     12800   1280           0.0001291653   0.00047229532       2270 
     13000   1300           0.00011949988  0.00049560375       2270 
     13200   1320           0.00011694665  0.00057542084       2270 
     13400   1340           9.6164519e-05  0.00062714755       2270 
     13600   1360           8.4517591e-05  0.00044156913       2270 
     13800   1380           0.00019140516  0.0003264745        2270 
     14000   1400           0.00013868599  0.00037753497       2270 
     14200   1420           9.3701636e-05  0.00031517848       2270 
     14400   1440           6.7389077e-05  0.0002946861        2270 
     14600   1460           5.3640086e-05  0.00026650711       2270 
     14800   1480           4.2699992e-05  0.00023789279       2270 
     15000   1500           5.3012016e-05  0.00019933234       2270 
     15200   1520           5.8834197e-05  0.00022407007       2270 
     15400   1540           5.0899982e-05  0.00029695531       2270 
     15600   1560           3.0476742e-05  0.00039119066       2270 
     15800   1580           1.6633264e-05  0.00033770401       2270 
     16000   1600           1.098906e-05   0.00036684894       2270 
     16200   1620           1.464848e-05   0.00036449759       2270 
     16400   1640           1.9598429e-05  0.00021056689       2270 
     16600   1660           1.2644955e-05  0.00020781781       2270 
     16800   1680           8.8428553e-06  0.000165            2270 
     17000   1700           8.8971439e-06  0.00012266475       2270 
     17200   1720           1.7032781e-05  0.00019873443       2270 
     17400   1740           1.9448563e-05  0.00025661663       2270 
     17600   1760           1.3714713e-05  0.000324022         2270 
     17800   1780           9.1326468e-06  0.00031392513       2270 
     18000   1800           9.2464802e-06  0.00029729527       2270 
     18200   1820           1.5553042e-05  0.00027488475       2270 
     18400   1840           1.4132933e-05  0.00019565459       2270 
     18600   1860           9.4734832e-06  0.00016716988       2270 
     18800   1880           5.5115145e-06  0.00013728033       2270 
     19000   1900           8.268812e-06   0.00015119605       2270 
     19200   1920           1.2470136e-05  0.00020222131       2270 
     19400   1940           9.9387775e-06  0.00024503373       2270 
     19600   1960           5.4241999e-06  0.00026921858       2270 
     19800   1980           2.7987348e-06  0.00026201267       2270 
     20000   2000           6.272538e-06   0.00025626323       2270 
     20200   2020           8.0157781e-06  0.000220139         2270 
     20400   2040           6.1652093e-06  0.00017089058       2270 
     20600   2060           2.9967592e-06  0.00014582864       2270 
     20800   2080           3.016678e-06   0.000148629         2270 
     21000   2100           7.287645e-06   0.00016486102       2270 
     21200   2120           8.6905277e-06  0.00020276916       2270 
     21400   2140           6.8453018e-06  0.00023156153       2270 
     21600   2160           3.3853799e-06  0.0002432462        2270 
     21800   2180           4.1241209e-06  0.00022829024       2270 
     22000   2200           7.0802396e-06  0.00020784823       2270 
     22200   2220           7.3361691e-06  0.00018114134       2270 
     22400   2240           5.0764593e-06  0.00014351106       2270 
     22600   2260           2.7487537e-06  0.00012919872       2270 
     22800   2280           4.620167e-06   0.00013746218       2270 
     23000   2300           6.9819357e-06  0.00015985102       2270 
     23200   2320           6.8923916e-06  0.00018713045       2270 
     23400   2340           4.1795088e-06  0.00019846682       2270 
     23600   2360           2.2871028e-06  0.00021068421       2270 
     23800   2380           3.862046e-06   0.00019553306       2270 
     24000   2400           5.2448555e-06  0.00017398041       2270 
     24200   2420           4.7565441e-06  0.00015008142       2270 
     24400   2440           2.2952135e-06  0.00012747106       2270 
     24600   2460           2.1575617e-06  0.00012516996       2270 
     24800   2480           4.1777868e-06  0.0001331902        2270 
     25000   2500           5.5679133e-06  0.00015504562       2270 
     25200   2520           4.5758741e-06  0.00017146032       2270 
     25400   2540           2.3403277e-06  0.00017611666       2270 
     25600   2560           2.7029302e-06  0.00016850788       2270 
     25800   2580           4.3601102e-06  0.00015884642       2270 
     26000   2600           5.2244249e-06  0.00013793898       2270 
     26200   2620           3.4577672e-06  0.00012395875       2270 
     26400   2640           2.361577e-06   0.00011600057       2270 
     26600   2660           2.8515644e-06  0.00011277063       2270 
     26800   2680           4.0851213e-06  0.0001290832        2270 
     27000   2700           4.2579644e-06  0.0001476495        2270 
     27200   2720           2.6593858e-06  0.00015977745       2270 
     27400   2740           1.990115e-06   0.00015612787       2270 
     27600   2760           2.6756835e-06  0.00014913772       2270 
     27800   2780           3.9032806e-06  0.00014014763       2270 
     28000   2800           3.2729446e-06  0.00012216846       2270 
     28200   2820           1.9357278e-06  0.00011078621       2270 
     28400   2840           1.7094832e-06  0.00010910509       2270 
     28600   2860           2.8731406e-06  0.00011179644       2270 
     28800   2880           3.7062354e-06  0.00012254091       2270 
     29000   2900           2.7844262e-06  0.00013060331       2270 
     29200   2920           1.7680655e-06  0.00013797514       2270 
     29400   2940           1.706873e-06   0.0001350685        2270 
     29600   2960           2.8764562e-06  0.00012428508       2270 
     29800   2980           3.1502029e-06  0.00011456718       2270 
     30000   3000           2.1833409e-06  0.00010317469       2270 
Loop time of 165.611 on 4 procs for 30000 steps with 2270 atoms

Performance: 1565111.240 tau/day, 181.147 timesteps/s, 411.204 katom-step/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.63183    | 21.226     | 42.266     | 444.6 | 12.82
Bond    | 0.095073   | 0.17799    | 0.27877    |  17.0 |  0.11
Neigh   | 2.0745     | 2.0781     | 2.0822     |   0.2 |  1.25
Comm    | 0.32024    | 0.38703    | 0.45564    |   8.1 |  0.23
Output  | 0.60459    | 0.76798    | 0.93724    |  18.6 |  0.46
Modify  | 119.85     | 140.76     | 161.36     | 172.2 | 85.00
Other   |            | 0.2124     |            |       |  0.13

Nlocal:          567.5 ave        1139 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:           75.5 ave         152 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:        9238.25 ave       18490 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs:        17945 ave       35917 max           0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 71780
Ave neighs/atom = 31.621145
Ave special neighs/atom = 0.22026432
Neighbor list builds = 2071
Dangerous builds = 0

Total wall time: 0:02:45
